(2S)-1-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid

C18H21N3O3 — CID 119365218

IUPAC(2S)-1-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C(=O)N2CCC[C@H]2C(=O)O)c(C)n1Cc1ccccn1
InChIInChI=1S/C18H21N3O3/c1-12-10-15(17(22)20-9-5-7-16(20)18(23)24)13(2)21(12)11-14-6-3-4-8-19-14/h3-4,6,8,10,16H,5,7,9,11H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyNTQHYVASAPRGHA-INIZCTEOSA-N
MW327.38 g/mol
LogP2.24
Rot. Bonds4

About (2S)-1-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365218) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S)-1-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID119365218
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(2S)-1-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C(=O)N2CCC[C@H]2C(=O)O)c(C)n1Cc1ccccn1
InChIInChI=1S/C18H21N3O3/c1-12-10-15(17(22)20-9-5-7-16(20)18(23)24)13(2)21(12)11-14-6-3-4-8-19-14/h3-4,6,8,10,16H,5,7,9,11H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyNTQHYVASAPRGHA-INIZCTEOSA-N
XLogP2.24
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone
CID 47029945
[4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone
CID 39915731
[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone
CID 138994776
(2R)-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370736
[3-(aminomethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone
CID 119485504
[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119545084
[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-(3-methylpiperazin-1-yl)methanone
CID 119578814
(2R)-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 40787079
tert-butyl 4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazine-1-carboxylate
CID 78864643
(2S)-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 81453761
2,5-dimethyl-N-(4-methylcyclohexyl)-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 39907744
(2S)-1-[4-(pyridin-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 125147794

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid (CID 119365218) is (2S)-1-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid is Cc1cc(C(=O)N2CCC[C@H]2C(=O)O)c(C)n1Cc1ccccn1.
What is the InChIKey of (2S)-1-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NTQHYVASAPRGHA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-10-15(17(22)20-9-5-7-16(20)18(23)24)13(2)21(12)11-14-6-3-4-8-19-14/h3-4,6,8,10,16H,5,7,9,11H2,1-2H3,(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-1-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).